3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine

C16H11BrN4O2S — CID 59812042

IUPAC3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2c[nH]c3ncc(Br)cc23)cn1
InChIInChI=1S/C16H11BrN4O2S/c17-12-6-14-15(9-19-16(14)18-8-12)11-7-20-21(10-11)24(22,23)13-4-2-1-3-5-13/h1-10H,(H,18,19)
InChIKeyQUWWSEXLEWEGPH-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.43
Rot. Bonds3

About 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine

3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine (PubChem CID 59812042) has the molecular formula C16H11BrN4O2S and a molecular weight of 403.26 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
PubChem CID59812042
Molecular FormulaC16H11BrN4O2S
Molecular Weight403.26 g/mol
Exact Mass401.98
IUPAC Name3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2c[nH]c3ncc(Br)cc23)cn1
InChIInChI=1S/C16H11BrN4O2S/c17-12-6-14-15(9-19-16(14)18-8-12)11-7-20-21(10-11)24(22,23)13-4-2-1-3-5-13/h1-10H,(H,18,19)
InChIKeyQUWWSEXLEWEGPH-UHFFFAOYSA-N
XLogP3.43
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine (CID 59812042) is 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1cc(-c2c[nH]c3ncc(Br)cc23)cn1.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QUWWSEXLEWEGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O2S/c17-12-6-14-15(9-19-16(14)18-8-12)11-7-20-21(10-11)24(22,23)13-4-2-1-3-5-13/h1-10H,(H,18,19).
What are the key properties of 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine?
3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 403.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59812042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).